Dicarbonyl­chlorido(phen­oxy­thio­carbonyl-κ2C,S)bis­(triphenyl­phosphane-κP)molybdenum(II)

Lee, G.-H.; Wang, H.-F.; Yih, K.-H.; Huang, S.-L.

doi:10.1107/S1600536810052530

metal-organic compounds

CRYSTALLOGRAPHIC
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ISSN: 2056-9890

Volume 67| Part 1| January 2011| Pages m117-m118

https://doi.org/10.1107/S1600536810052530

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Dicarbonylchlorido(phenoxythiocarbonyl-κ²C,S)bis(triphenylphosphane-κP)molybdenum(II)

Gene-Hsiang Lee,^a ^* Hsiao-Fen Wang,^b Kuang-Hway Yih ^b ^* and Shou-Ling Huang ^a

^aInstrumentation Center, College of Science, National Taiwan University, Taipei 106, Taiwan, and ^bDepartment of Applied Cosmetology, Hungkuang University, Shalu 433, Taichung, Taiwan
^*Correspondence e-mail: ghlee@ntu.edu.tw, khyih@sunrise.hk.edu.tw

(Received 25 October 2010; accepted 14 December 2010; online 24 December 2010)

In the title complex, [Mo(C₇H₅OS)Cl(C₁₈H₁₅P)₂(CO)₂], the geometry around the metal atom is a capped octahedron. The phenoxythiocarbonyl ligand coordinates the Mo^II atom through the C and S atoms. A one-dimensional structure is formed by π–π intermolecular interactions and a supramolecular aggregation is determined by intermolecular C—H⋯O, C—H⋯Cl, C—H⋯π(arene) hydrogen bonds and CO⋯π(arene) interactions [O⋯centroid distances = 3.485 (4) and 3.722 (3) Å].

Related literature

For the use of metallocarboxylic acids as intermediates in the homogeneous catalysis of the water gas shift reaction, see: Yoshida et al. (1978 ). For O-Aryl thiocarbonate, benzoxazoline-2-thione, chromene-2-thione and N,N-dimethylthiocarbamate metal complexes, see: Chen et al. (1978 ); McFarlane et al. (1998 ); Zheng et al. (2006 ) and Zhang & Shi (2004 ), respectively. For phenoxylcarbonyl metal complexes, see: Anderson et al. (2001 ). We are interested in the synthesis of dithiocarbamate, pyridine-2-thionate (Yih et al., 2010 ) and N,N-dimethyldithiocarbarmoyl (Yih & Lee, 2010 ) metal complexes. For a phenoxythiocarbonyl–palladium complex, see: Yih & Lee (2004 ). For C—H⋯O interactions, see: Strasser et al. (2009 ); Arumugam et al. (2010 ). For C—H⋯π interactions, see: Suresh et al. (2007 ). For π–π interactions, see: Bartholomä et al. (2009); Hu et al. (2009 ). For the C—H⋯Cl interactions, see: Shawkataly et al. (2010 ); Qi et al. (2009 ). For C—H⋯S interactions, see: Asad et al. (2010 ); Goh et al. (2010 ). For C–H⋯acceptor interactions, see: Steiner (1996 ). For typical C—O and C—S bond lengths, see: Huheey (1983 ). For Mo—CO and C—O bond lengths in other molybdenum–carbonyl complexes, see: Yih & Lee (2008 ) and references therein.

Experimental

Crystal data

[Mo(C₇H₅OS)Cl(C₁₈H₁₅P)₂(CO)₂]
M_r = 849.12
Triclinic, $[P \overline 1]$
a = 10.5685 (10) Å
b = 12.5224 (11) Å
c = 16.3983 (14) Å
α = 82.088 (2)°
β = 77.476 (2)°
γ = 67.212 (2)°
V = 1949.7 (3) Å³
Z = 2
Mo Kα radiation
μ = 0.58 mm⁻¹
T = 150 K
0.16 × 0.15 × 0.10 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer
Absorption correction: multi-scan (SADABS; Bruker, 2007 ) T_min = 0.913, T_max = 0.944
25423 measured reflections
8942 independent reflections
6714 reflections with I > 2σ(I)
R_int = 0.075

Refinement

R[F² > 2σ(F²)] = 0.053
wR(F²) = 0.128
S = 1.00
8942 reflections
478 parameters
3 restraints
H-atom parameters constrained
Δρ_max = 1.02 e Å⁻³
Δρ_min = −0.81 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

Cg1, Cg2, Cg3 and Cg7 are the centroids of the C4–C9, C10–C15, C16–C21 and C40–C45 rings, respectively.

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
C23—H23⋯O3	0.95	2.31	3.208 (5)	157
C24—H24⋯O1ⁱ	0.95	2.58	3.199 (5)	123
C39—H39⋯Cl1	0.95	2.80	3.573 (4)	139
C9—H9⋯Cg3	0.95	2.97	3.896 (5)	165
C14—H14⋯Cg7ⁱⁱ	0.95	2.83	3.663 (5)	147
C20—H20⋯Cg1ⁱⁱⁱ	0.95	2.97	3.802 (4)	147
C27—H27⋯Cg2	0.95	2.84	3.636 (5)	141
Symmetry codes: (i) -x+1, -y+2, -z+1; (ii) x, y+1, z; (iii) -x+1, -y+2, -z+2.

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL.

Supporting information

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S1600536810052530/bg2377sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S1600536810052530/bg2377Isup2.hkl

checkCIF report

Comment top

The interest in the M—C(S)OPh moiety is due to its analogy with metallocarboxylic acid esters (M—C(O)OR) and metallocarboxylic acids themselves. Metallocarboxylic acids have been proposed to be the key intermediates in the homogeneous catalysis of the water gas shift reaction (Yoshida et al., 1978). O-Aryl thiocarbonate (Chen et al., 1978), benzoxazoline-2-thione (McFarlane et al., 1998), chromene-2-thione (Zheng et al., 2006), and N,N-dimethylthiocarbamate (Zhang et al., 2004) metal complexes have been reported but few phenoxylcarbonyl metal complexes have been studied (Anderson et al., 2001). We are interested in the synthesis of dithiocarbamate, pyridine-2-thionate (Yih et al., 2010) and N,N-dimethyldithiocarbarmoyl (Yih & Lee, 2010) metal complexes. To our knowledge, no chelating phenoxythiocarbonyl crystal structure has been described so far.

The molecular structure of the title compound [Mo(CO)₂(SCOPh)(PPh₃)₂Cl], (I),is shown in Fig. 1. The geometry around the metal atom is midway a capped trigonal prism and a capped octahedron. The capped trigonal prism consist of a phosphorus atom, P2, in the unique capping position [Mo1—P2 = 2.5509 (10) Å]. Two carbonyl groups, C1-O1 and C2-O2, Cl1, and the sulfur atom S1 of the phenoxythiocarbonyl ligand are present in the capped quadrilateral face [Mo—C1 = 1.938 (4) Å; Mo—C2 = 1.998 (4) Å; Mo—Cl1 = 2.5160 (9) Å; Mo—S1 = 2.6553 (10) Å] and the phenoxythiocarbonyl ligand is at the unique edge [Mo—S1 = 2.6553 (10) Å; Mo—C3 = 2.025 (4) Å]. In contrast the capped octahedron is made up of C3 in the capping position, C1, S1, and P2 in the capped face, and P1, C2, and Cl1 in the uncapped face. Two PPh₃ ligands are in trans position: P1—Mo—P2, 173.19 (3)°, while the sulfur atom of the phenoxythiocarbonyl ligand, chloride and two carbonyl groups are trans to each other: C2—Mo—S1, 170.67 (11)°, C1—Mo—Cl1, 154.93 (12)°. The mean Mo—C—O angle of (I) ( 176.4 (3)° ) shows the group to be essentially linear, similarly to other terminal carbonyls of Mo. The Mo—CO (1.938 (4), 1.998 (4) Å) and C—O (1.163 (4), 1.146 (4) Å) distances are both consistent with the range of values reported for the other molybdenum carbonyl complexes (Yih & Lee, 2008 and references therein). The Mo—C1 bond distance is clearly shorter than that of Mo—C2 due to the larger trans influence of the sulfur atom of phenoxythiocarbonyl ligand than that of the chlorine ligand.

Within the SCOPh ligand, the C—S (1.650 (4) Å) and SC—O (1.319 (4) Å) bond distances are typical for C—O and C—S bonds having partial double bond character and are certainly much shorter than typical C—O (1.43 Å) and C—S (1.82 Å) single bonds (Huheey, 1983). The S1—C3—O3 group shows a geometrical environment characteristic of sp² hybridization of the carbon atom. In addition, the S1—C3—O3 angle of 129.0 (3)° is larger than that found in the palladium phenoxythiocarbonyl complex (125.2 (6)°) (Yih et al., 2004). To our knowledge, the title complex is the first chelating phenoxythiocarbonyl-metal complex in the literature.

Three weak intramolecular hydrogen bonds and one intermolecular hydrogen bond are present in the structure (Table 1, entries 1-4). In addition, the phenyl ring (C4—C9) of the phenoxythiocarbonyl ligand and a phenyl ring (C10—C15) from the triphenylphosphane are nearly parallel, with an intercentroid distance of 3.938 (3)Å and a shortest inter-ring distance of 3.160 (2) Å. The resulting π-π interaction links molecules into a 1-D chain structure (Fig. 2).Finally, a supramolecular aggregation is determined by four C—H···π(arene) hydrogen bonds (Fig. 3 and Table 1, entries 5-8). The structure also presents some short CO···π(arene) contacts, O1···Cg5: 3.485 (4) and O2···Cg2^iv:3.722 (3)Å, ( iv = -x + 2,-y_2,-z + 1)

In the ¹H NMR spectrum of (I), 35 protons of the seven phenyl exhibit multiple resonances in the region of δ 7.12–7.73. In the ¹³C{¹H} NMR spectrum of (I), two triplet resonances appear at δ 229.3 and δ 238.6 with ²J_P—C = 12.95, 11.95 Hz couplings for the two inequivalent carbonyl groups, respectively. The ³¹P{¹H} NMR spectrum of (I) shows one resonance at δ 34.2.

It is also noted that the IR spectrum of the title complex (I) shows four stretching bands, two at 1965, 1891 cm^-1 for C=O and two at 1483, 1434 cm^-1 for C-OPh groups. In the FAB mass spectra, the base peak with the typical Mo isotope distribution is in agreement with the [M⁺] molecular mass of (I).

Related literature top

For a phenoxythiocarbonyl–palladium complex, see: Yih et al. (2004). For C—H···O interactions, see: Strasser et al. (2009); Arumugam et al. (2010). For C—H···π (arene) interactions, see: Suresh et al. (2007). For π–π interactions, see: Bartholomä et al. (2009); Hu et al. (2009). For the C—H···Cl interactions, see: Shawkataly et al. (2010); Qi et al. (2009). For C—H···S interactions, see: Asad et al. (2010); Goh et al. (2010). For C–H···acceptor interactions, see: Steiner (1996). For typical C—O and C—S bond lengths, see: Huheey (1983).

Experimental top

The synthesis of the title compound (I) was carried out as follows. PhOCSCl (0.135 g, 1.1 mmol) was added to a flask (100 ml) containing CH₂Cl₂ (10 ml) and [Mo(CH₃CN)₂(CO)₂(PPh₃)₂] (0.758 g, 1.0 mmol) at room temperature. The color of the solution was changed from yellow to red immediately. The solution was concentrated under vacuum and n-hexane (10 ml) was added to initiate a yellow-brown precipitation. The resulting bright-yellow solid was isolated by filtration (G4), washed with diethyl ether (2 x 10 ml) and subsequently dried under vacuum, yielding [Mo(CO)₂(SCOPh)(PPh₃)₂Cl] (0.764 g, 90%). Further purification was accomplished by recrystallization from 1/10 CH₂Cl₂/n-hexane. The orange crystals of (I) for X-ray structure analysis were obtained by slow diffusion of n-hexane into the CH₂Cl₂ solution of the title compound at room temperature for 3 days. Spectroscopic analysis: ¹H NMR (CDCl₃, 298 K, δ, p.p.m.): δ 7.12–7.73 (m, 35H, Ph). ³¹P{¹H} NMR (CDCl₃, 298 K, δ, p.p.m.): δ 34.3. ¹³C{¹H} NMR (CDCl₃, 298 K, δ, p.p.m.): δ 127.9- 134.2 (m, C of Ph), 159.7 (s, O—Ph), 229.3, 238.6 (t, CO, ²J_P—C = 12.95, 11.95 Hz). MS (m/z): 850 (M⁺). Anal. Calcd for C₄₅H₃₅ClO₃P₂SMo: C, 63.65; H, 4.16. Found: C, 63.50; H, 4.05.

Structure description top

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XP in SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of (I), with atom labels and the 50% probability displacement ellipsoids.
	Fig. 2. The packing diagram of (I), showing the π-π interaction and 1-D chain structure.
	Fig. 3. The packing diagram of (I), showing the intermolecular C—H···O, C—H···π(arene) hydrogen bonds and CO···π(arene) interactions.

Dicarbonylchlorido(phenoxythiocarbonyl- κ²C,S)bis(triphenylphosphane-κP)molybdenum(II) top

Crystal data top

[Mo(C₇H₅OS)Cl(C₁₈H₁₅P)₂(CO)₂]	Z = 2
M_r = 849.12	F(000) = 868
Triclinic, P1	D_x = 1.446 Mg m⁻³
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.5685 (10) Å	Cell parameters from 2285 reflections
b = 12.5224 (11) Å	θ = 2.2–20.7°
c = 16.3983 (14) Å	µ = 0.58 mm⁻¹
α = 82.088 (2)°	T = 150 K
β = 77.476 (2)°	Block, orange
γ = 67.212 (2)°	0.16 × 0.15 × 0.10 mm
V = 1949.7 (3) Å³

Data collection top

Bruker SMART APEX CCD area-detector diffractometer	8942 independent reflections
Radiation source: fine-focus sealed tube	6714 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.075
ω scans	θ_max = 27.5°, θ_min = 1.3°
Absorption correction: multi-scan (SADABS; Bruker, 2007)	h = −13→13
T_min = 0.913, T_max = 0.944	k = −16→16
25423 measured reflections	l = −21→21

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.128	H-atom parameters constrained
S = 1.00	w = 1/[σ²(F_o²) + (0.0566P)²] where P = (F_o² + 2F_c²)/3
8942 reflections	(Δ/σ)_max = 0.001
478 parameters	Δρ_max = 1.02 e Å⁻³
3 restraints	Δρ_min = −0.81 e Å⁻³

Crystal data top

[Mo(C₇H₅OS)Cl(C₁₈H₁₅P)₂(CO)₂]	γ = 67.212 (2)°
M_r = 849.12	V = 1949.7 (3) Å³
Triclinic, P1	Z = 2
a = 10.5685 (10) Å	Mo Kα radiation
b = 12.5224 (11) Å	µ = 0.58 mm⁻¹
c = 16.3983 (14) Å	T = 150 K
α = 82.088 (2)°	0.16 × 0.15 × 0.10 mm
β = 77.476 (2)°

Data collection top

Bruker SMART APEX CCD area-detector diffractometer	8942 independent reflections
Absorption correction: multi-scan (SADABS; Bruker, 2007)	6714 reflections with I > 2σ(I)
T_min = 0.913, T_max = 0.944	R_int = 0.075
25423 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.053	3 restraints
wR(F²) = 0.128	H-atom parameters constrained
S = 1.00	Δρ_max = 1.02 e Å⁻³
8942 reflections	Δρ_min = −0.81 e Å⁻³
478 parameters

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Mo1	0.77982 (3)	0.84316 (3)	0.741327 (19)	0.01739 (10)
Cl1	1.00258 (9)	0.78068 (8)	0.79778 (6)	0.0237 (2)
P1	0.77983 (9)	1.04763 (8)	0.71651 (6)	0.0187 (2)
P2	0.80792 (10)	0.63059 (8)	0.77147 (6)	0.0218 (2)
S1	0.61369 (10)	0.87871 (8)	0.88984 (6)	0.0247 (2)
C1	0.6626 (4)	0.8368 (3)	0.6676 (2)	0.0246 (8)
C2	0.8831 (4)	0.8414 (3)	0.6237 (2)	0.0259 (8)
C3	0.5806 (4)	0.9314 (3)	0.7956 (2)	0.0212 (8)
C4	0.3344 (4)	1.0250 (3)	0.8332 (2)	0.0261 (9)
C5	0.2484 (4)	0.9681 (3)	0.8282 (2)	0.0284 (9)
H5	0.2768	0.9084	0.7905	0.034*
C6	0.1185 (4)	1.0009 (4)	0.8801 (3)	0.0338 (10)
H6	0.0563	0.9636	0.8782	0.041*
C7	0.0797 (4)	1.0870 (4)	0.9344 (3)	0.0381 (10)
H7	−0.0100	1.1102	0.9688	0.046*
C8	0.1699 (5)	1.1401 (4)	0.9392 (3)	0.0389 (11)
H8	0.1431	1.1980	0.9780	0.047*
C9	0.3002 (4)	1.1094 (4)	0.8875 (3)	0.0337 (10)
H9	0.3631	1.1458	0.8899	0.040*
C10	0.9438 (4)	1.0723 (3)	0.6985 (2)	0.0213 (8)
C11	1.0648 (4)	0.9969 (3)	0.6529 (2)	0.0260 (8)
H11	1.0672	0.9253	0.6382	0.031*
C12	1.1829 (4)	1.0261 (4)	0.6287 (3)	0.0362 (10)
H12	1.2651	0.9746	0.5970	0.043*
C13	1.1808 (4)	1.1293 (4)	0.6504 (3)	0.0367 (10)
H13	1.2611	1.1491	0.6332	0.044*
C14	1.0628 (4)	1.2033 (4)	0.6969 (3)	0.0390 (11)
H14	1.0618	1.2738	0.7129	0.047*
C15	0.9447 (4)	1.1748 (3)	0.7206 (3)	0.0317 (9)
H15	0.8631	1.2265	0.7526	0.038*
C16	0.6791 (4)	1.1418 (3)	0.8016 (2)	0.0190 (7)
C17	0.5762 (4)	1.2503 (3)	0.7907 (2)	0.0257 (8)
H17	0.5522	1.2773	0.7370	0.031*
C18	0.5087 (4)	1.3192 (3)	0.8585 (3)	0.0319 (9)
H18	0.4391	1.3936	0.8506	0.038*
C19	0.5411 (4)	1.2812 (3)	0.9366 (2)	0.0296 (9)
H19	0.4936	1.3285	0.9827	0.036*
C20	0.6439 (4)	1.1730 (3)	0.9479 (2)	0.0269 (9)
H20	0.6674	1.1465	1.0017	0.032*
C21	0.7121 (4)	1.1037 (3)	0.8810 (2)	0.0233 (8)
H21	0.7820	1.0296	0.8893	0.028*
C22	0.7063 (4)	1.1261 (3)	0.6235 (2)	0.0208 (8)
C23	0.5875 (4)	1.1172 (3)	0.6072 (2)	0.0258 (8)
H23	0.5432	1.0723	0.6451	0.031*
C24	0.5325 (4)	1.1720 (3)	0.5373 (2)	0.0292 (9)
H24	0.4511	1.1644	0.5274	0.035*
C25	0.5952 (4)	1.2384 (3)	0.4810 (2)	0.0293 (9)
H25	0.5569	1.2767	0.4328	0.035*
C26	0.7136 (4)	1.2480 (4)	0.4960 (3)	0.0349 (10)
H26	0.7577	1.2925	0.4577	0.042*
C27	0.7684 (4)	1.1931 (3)	0.5667 (2)	0.0298 (9)
H27	0.8495	1.2011	0.5766	0.036*
C28	0.6717 (4)	0.5957 (3)	0.7413 (2)	0.0262 (9)
C29	0.6950 (5)	0.5153 (3)	0.6840 (3)	0.0330 (10)
H29	0.7876	0.4705	0.6591	0.040*
C30	0.5822 (6)	0.5006 (4)	0.6631 (3)	0.0454 (13)
H30	0.5983	0.4467	0.6229	0.054*
C31	0.4482 (6)	0.5630 (4)	0.6998 (3)	0.0488 (14)
H31	0.3720	0.5528	0.6846	0.059*
C32	0.4239 (5)	0.6405 (4)	0.7588 (3)	0.0418 (12)
H32	0.3313	0.6822	0.7853	0.050*
C33	0.5353 (4)	0.6575 (4)	0.7793 (3)	0.0333 (10)
H33	0.5185	0.7115	0.8195	0.040*
C34	0.8098 (4)	0.5616 (3)	0.8780 (2)	0.0250 (8)
C35	0.7853 (5)	0.4590 (4)	0.8978 (3)	0.0403 (11)
H35	0.7664	0.4240	0.8563	0.048*
C36	0.7882 (5)	0.4078 (4)	0.9780 (3)	0.0437 (12)
H36	0.7733	0.3368	0.9908	0.052*
C37	0.8122 (4)	0.4579 (4)	1.0391 (3)	0.0352 (10)
H37	0.8138	0.4223	1.0941	0.042*
C38	0.8340 (4)	0.5609 (4)	1.0196 (2)	0.0317 (9)
H38	0.8488	0.5972	1.0619	0.038*
C39	0.8346 (4)	0.6120 (3)	0.9393 (2)	0.0267 (8)
H39	0.8522	0.6819	0.9264	0.032*
C40	0.9734 (4)	0.5414 (3)	0.7104 (3)	0.0301 (9)
C41	1.0837 (4)	0.4694 (4)	0.7479 (3)	0.0394 (11)
H41	1.0720	0.4585	0.8072	0.047*
C42	1.2122 (5)	0.4129 (4)	0.6989 (4)	0.0572 (16)
H42	1.2880	0.3632	0.7251	0.069*
C43	1.2308 (6)	0.4275 (5)	0.6144 (4)	0.0636 (18)
H43	1.3191	0.3879	0.5816	0.076*
C44	1.1228 (6)	0.4992 (5)	0.5763 (4)	0.0601 (16)
H44	1.1361	0.5092	0.5169	0.072*
C45	0.9937 (5)	0.5577 (4)	0.6235 (3)	0.0417 (11)
H45	0.9194	0.6087	0.5967	0.050*
O1	0.5958 (3)	0.8323 (3)	0.62133 (18)	0.0408 (8)
O2	0.9334 (3)	0.8416 (3)	0.55439 (18)	0.0425 (8)
O3	0.4605 (3)	0.9978 (2)	0.77308 (16)	0.0340 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mo1	0.01565 (16)	0.02145 (17)	0.01619 (16)	−0.00996 (12)	−0.00020 (11)	0.00036 (12)
Cl1	0.0189 (4)	0.0264 (5)	0.0288 (5)	−0.0124 (4)	−0.0075 (4)	0.0054 (4)
P1	0.0146 (4)	0.0212 (5)	0.0189 (5)	−0.0077 (4)	0.0006 (4)	0.0003 (4)
P2	0.0221 (5)	0.0220 (5)	0.0231 (5)	−0.0111 (4)	−0.0021 (4)	−0.0015 (4)
S1	0.0223 (5)	0.0310 (5)	0.0189 (4)	−0.0107 (4)	−0.0001 (4)	0.0018 (4)
C1	0.025 (2)	0.034 (2)	0.0206 (19)	−0.0184 (17)	−0.0052 (14)	0.0052 (16)
C2	0.026 (2)	0.033 (2)	0.0200 (13)	−0.0162 (17)	0.0028 (13)	−0.0023 (16)
C3	0.0212 (19)	0.0235 (19)	0.0226 (19)	−0.0149 (16)	−0.0007 (15)	0.0014 (15)
C4	0.0122 (17)	0.039 (2)	0.022 (2)	−0.0074 (16)	0.0004 (15)	0.0017 (17)
C5	0.023 (2)	0.033 (2)	0.028 (2)	−0.0094 (17)	−0.0037 (17)	−0.0026 (17)
C6	0.023 (2)	0.047 (3)	0.034 (2)	−0.020 (2)	−0.0021 (18)	0.002 (2)
C7	0.023 (2)	0.048 (3)	0.037 (3)	−0.014 (2)	0.0089 (19)	−0.005 (2)
C8	0.040 (3)	0.037 (2)	0.040 (3)	−0.017 (2)	0.003 (2)	−0.012 (2)
C9	0.029 (2)	0.042 (3)	0.035 (2)	−0.022 (2)	0.0000 (18)	−0.0013 (19)
C10	0.0200 (19)	0.0242 (19)	0.0209 (19)	−0.0115 (16)	−0.0033 (15)	0.0044 (15)
C11	0.0203 (19)	0.033 (2)	0.027 (2)	−0.0147 (17)	0.0024 (16)	−0.0052 (17)
C12	0.021 (2)	0.043 (3)	0.039 (3)	−0.0114 (19)	0.0069 (18)	−0.006 (2)
C13	0.027 (2)	0.044 (3)	0.043 (3)	−0.024 (2)	0.0030 (19)	0.005 (2)
C14	0.034 (2)	0.031 (2)	0.056 (3)	−0.021 (2)	0.002 (2)	−0.006 (2)
C15	0.021 (2)	0.030 (2)	0.043 (3)	−0.0130 (17)	0.0035 (18)	−0.0036 (18)
C16	0.0162 (17)	0.0236 (19)	0.0172 (18)	−0.0119 (15)	0.0047 (14)	−0.0001 (14)
C17	0.022 (2)	0.025 (2)	0.027 (2)	−0.0099 (16)	0.0016 (16)	0.0030 (16)
C18	0.027 (2)	0.026 (2)	0.035 (2)	−0.0070 (17)	0.0031 (18)	−0.0023 (18)
C19	0.029 (2)	0.031 (2)	0.027 (2)	−0.0135 (18)	0.0081 (17)	−0.0092 (17)
C20	0.025 (2)	0.036 (2)	0.0205 (19)	−0.0168 (18)	0.0035 (16)	−0.0015 (17)
C21	0.0209 (19)	0.0223 (19)	0.028 (2)	−0.0113 (16)	−0.0017 (16)	0.0010 (16)
C22	0.0177 (18)	0.0218 (19)	0.0194 (18)	−0.0062 (15)	0.0018 (14)	−0.0017 (15)
C23	0.0180 (19)	0.032 (2)	0.026 (2)	−0.0099 (16)	−0.0023 (16)	0.0037 (17)
C24	0.023 (2)	0.034 (2)	0.028 (2)	−0.0105 (18)	−0.0026 (17)	0.0015 (17)
C25	0.036 (2)	0.029 (2)	0.0159 (19)	−0.0071 (18)	−0.0046 (17)	0.0042 (16)
C26	0.039 (3)	0.036 (2)	0.030 (2)	−0.021 (2)	−0.0022 (19)	0.0094 (19)
C27	0.027 (2)	0.035 (2)	0.027 (2)	−0.0164 (18)	0.0008 (17)	0.0050 (17)
C28	0.033 (2)	0.028 (2)	0.024 (2)	−0.0200 (18)	−0.0096 (17)	0.0094 (16)
C29	0.046 (3)	0.031 (2)	0.033 (2)	−0.025 (2)	−0.013 (2)	0.0047 (18)
C30	0.074 (4)	0.042 (3)	0.041 (3)	−0.040 (3)	−0.029 (3)	0.015 (2)
C31	0.068 (4)	0.049 (3)	0.056 (3)	−0.048 (3)	−0.039 (3)	0.030 (3)
C32	0.036 (3)	0.044 (3)	0.054 (3)	−0.027 (2)	−0.016 (2)	0.018 (2)
C33	0.033 (2)	0.036 (2)	0.038 (2)	−0.022 (2)	−0.0061 (19)	0.0023 (19)
C34	0.023 (2)	0.025 (2)	0.025 (2)	−0.0087 (16)	−0.0032 (16)	−0.0002 (16)
C35	0.054 (3)	0.035 (2)	0.041 (3)	−0.024 (2)	−0.017 (2)	0.008 (2)
C36	0.052 (3)	0.035 (3)	0.048 (3)	−0.027 (2)	−0.013 (2)	0.019 (2)
C37	0.031 (2)	0.040 (3)	0.030 (2)	−0.013 (2)	−0.0043 (19)	0.0127 (19)
C38	0.028 (2)	0.040 (2)	0.024 (2)	−0.0104 (19)	−0.0035 (17)	−0.0001 (18)
C39	0.022 (2)	0.026 (2)	0.028 (2)	−0.0077 (16)	−0.0016 (16)	0.0017 (16)
C40	0.030 (2)	0.029 (2)	0.035 (2)	−0.0169 (18)	0.0023 (18)	−0.0126 (18)
C41	0.024 (2)	0.037 (2)	0.062 (3)	−0.0143 (19)	−0.005 (2)	−0.015 (2)
C42	0.026 (2)	0.042 (3)	0.112 (5)	−0.017 (2)	−0.002 (3)	−0.030 (3)
C43	0.037 (3)	0.052 (3)	0.102 (5)	−0.027 (3)	0.032 (3)	−0.046 (3)
C44	0.066 (4)	0.056 (3)	0.061 (4)	−0.039 (3)	0.036 (3)	−0.037 (3)
C45	0.048 (3)	0.039 (3)	0.038 (3)	−0.023 (2)	0.011 (2)	−0.012 (2)
O1	0.052 (2)	0.056 (2)	0.0298 (17)	−0.0332 (17)	−0.0188 (15)	0.0068 (14)
O2	0.0468 (19)	0.059 (2)	0.0250 (16)	−0.0300 (16)	0.0082 (14)	−0.0066 (14)
O3	0.0160 (14)	0.0525 (18)	0.0246 (15)	−0.0089 (13)	−0.0003 (11)	0.0103 (13)

Geometric parameters (Å, º) top

Mo1—C1	1.938 (4)	C20—C21	1.381 (5)
Mo1—C2	1.998 (4)	C20—H20	0.9500
Mo1—C3	2.025 (4)	C21—H21	0.9500
Mo1—Cl1	2.5160 (9)	C22—C23	1.387 (5)
Mo1—P1	2.5368 (10)	C22—C27	1.397 (5)
Mo1—P2	2.5509 (10)	C23—C24	1.373 (5)
Mo1—S1	2.6553 (10)	C23—H23	0.9500
P1—C16	1.819 (4)	C24—C25	1.391 (5)
P1—C10	1.831 (4)	C24—H24	0.9500
P1—C22	1.845 (4)	C25—C26	1.378 (6)
P2—C40	1.829 (4)	C25—H25	0.9500
P2—C28	1.834 (4)	C26—C27	1.383 (5)
P2—C34	1.840 (4)	C26—H26	0.9500
S1—C3	1.650 (4)	C27—H27	0.9500
C1—O1	1.163 (4)	C28—C29	1.388 (5)
C2—O2	1.146 (4)	C28—C33	1.394 (6)
C3—O3	1.319 (4)	C29—C30	1.392 (6)
C4—C9	1.365 (6)	C29—H29	0.9500
C4—C5	1.375 (5)	C30—C31	1.372 (7)
C4—O3	1.427 (4)	C30—H30	0.9500
C5—C6	1.390 (5)	C31—C32	1.379 (7)
C5—H5	0.9500	C31—H31	0.9500
C6—C7	1.374 (6)	C32—C33	1.389 (5)
C6—H6	0.9500	C32—H32	0.9500
C7—C8	1.376 (6)	C33—H33	0.9500
C7—H7	0.9500	C34—C39	1.377 (5)
C8—C9	1.392 (6)	C34—C35	1.390 (5)
C8—H8	0.9500	C35—C36	1.382 (6)
C9—H9	0.9500	C35—H35	0.9500
C10—C15	1.385 (5)	C36—C37	1.367 (6)
C10—C11	1.389 (5)	C36—H36	0.9500
C11—C12	1.395 (5)	C37—C38	1.380 (6)
C11—H11	0.9500	C37—H37	0.9500
C12—C13	1.378 (6)	C38—C39	1.383 (5)
C12—H12	0.9500	C38—H38	0.9500
C13—C14	1.372 (6)	C39—H39	0.9500
C13—H13	0.9500	C40—C41	1.377 (6)
C14—C15	1.391 (5)	C40—C45	1.392 (6)
C14—H14	0.9500	C41—C42	1.389 (6)
C15—H15	0.9500	C41—H41	0.9500
C16—C17	1.391 (5)	C42—C43	1.354 (8)
C16—C21	1.393 (5)	C42—H42	0.9500
C17—C18	1.391 (5)	C43—C44	1.364 (8)
C17—H17	0.9500	C43—H43	0.9500
C18—C19	1.372 (5)	C44—C45	1.386 (6)
C18—H18	0.9500	C44—H44	0.9500
C19—C20	1.388 (5)	C45—H45	0.9500
C19—H19	0.9500

C1—Mo1—C2	71.73 (15)	C17—C18—H18	119.6
C1—Mo1—C3	73.73 (15)	C18—C19—C20	119.5 (4)
C2—Mo1—C3	132.98 (15)	C18—C19—H19	120.3
C1—Mo1—Cl1	154.93 (12)	C20—C19—H19	120.3
C2—Mo1—Cl1	91.25 (11)	C21—C20—C19	120.3 (4)
C3—Mo1—Cl1	130.01 (10)	C21—C20—H20	119.9
C1—Mo1—P1	104.78 (11)	C19—C20—H20	119.9
C2—Mo1—P1	78.19 (11)	C20—C21—C16	120.4 (3)
C3—Mo1—P1	80.87 (10)	C20—C21—H21	119.8
Cl1—Mo1—P1	88.95 (3)	C16—C21—H21	119.8
C1—Mo1—P2	81.36 (11)	C23—C22—C27	117.9 (3)
C2—Mo1—P2	101.33 (11)	C23—C22—P1	119.9 (3)
C3—Mo1—P2	103.97 (10)	C27—C22—P1	122.2 (3)
Cl1—Mo1—P2	84.26 (3)	C24—C23—C22	121.3 (4)
P1—Mo1—P2	173.19 (3)	C24—C23—H23	119.3
C1—Mo1—S1	104.16 (11)	C22—C23—H23	119.3
C2—Mo1—S1	170.67 (11)	C23—C24—C25	120.4 (4)
C3—Mo1—S1	38.38 (10)	C23—C24—H24	119.8
Cl1—Mo1—S1	95.19 (3)	C25—C24—H24	119.8
P1—Mo1—S1	95.15 (3)	C26—C25—C24	119.1 (4)
P2—Mo1—S1	86.06 (3)	C26—C25—H25	120.4
C16—P1—C10	100.80 (16)	C24—C25—H25	120.4
C16—P1—C22	104.60 (16)	C25—C26—C27	120.4 (4)
C10—P1—C22	101.17 (16)	C25—C26—H26	119.8
C16—P1—Mo1	114.53 (11)	C27—C26—H26	119.8
C10—P1—Mo1	120.45 (12)	C26—C27—C22	120.9 (4)
C22—P1—Mo1	113.17 (12)	C26—C27—H27	119.5
C40—P2—C28	106.39 (18)	C22—C27—H27	119.5
C40—P2—C34	104.36 (18)	C29—C28—C33	119.2 (4)
C28—P2—C34	100.80 (17)	C29—C28—P2	125.1 (3)
C40—P2—Mo1	108.48 (13)	C33—C28—P2	115.7 (3)
C28—P2—Mo1	113.81 (12)	C28—C29—C30	119.7 (4)
C34—P2—Mo1	121.70 (12)	C28—C29—H29	120.1
C3—S1—Mo1	49.67 (13)	C30—C29—H29	120.1
O1—C1—Mo1	177.8 (3)	C31—C30—C29	120.7 (5)
O2—C2—Mo1	175.0 (3)	C31—C30—H30	119.6
O3—C3—S1	129.0 (3)	C29—C30—H30	119.6
O3—C3—Mo1	138.8 (3)	C30—C31—C32	120.1 (4)
S1—C3—Mo1	91.95 (16)	C30—C31—H31	120.0
C9—C4—C5	123.6 (4)	C32—C31—H31	120.0
C9—C4—O3	120.1 (3)	C31—C32—C33	119.8 (5)
C5—C4—O3	116.1 (3)	C31—C32—H32	120.1
C4—C5—C6	117.7 (4)	C33—C32—H32	120.1
C4—C5—H5	121.2	C32—C33—C28	120.4 (4)
C6—C5—H5	121.2	C32—C33—H33	119.8
C7—C6—C5	120.2 (4)	C28—C33—H33	119.8
C7—C6—H6	119.9	C39—C34—C35	119.2 (4)
C5—C6—H6	119.9	C39—C34—P2	120.0 (3)
C6—C7—C8	120.5 (4)	C35—C34—P2	120.7 (3)
C6—C7—H7	119.7	C36—C35—C34	120.0 (4)
C8—C7—H7	119.7	C36—C35—H35	120.0
C7—C8—C9	120.4 (4)	C34—C35—H35	120.0
C7—C8—H8	119.8	C37—C36—C35	120.9 (4)
C9—C8—H8	119.8	C37—C36—H36	119.5
C4—C9—C8	117.6 (4)	C35—C36—H36	119.5
C4—C9—H9	121.2	C36—C37—C38	119.0 (4)
C8—C9—H9	121.2	C36—C37—H37	120.5
C15—C10—C11	118.5 (3)	C38—C37—H37	120.5
C15—C10—P1	120.0 (3)	C37—C38—C39	120.9 (4)
C11—C10—P1	121.0 (3)	C37—C38—H38	119.6
C10—C11—C12	120.2 (4)	C39—C38—H38	119.6
C10—C11—H11	119.9	C34—C39—C38	120.0 (4)
C12—C11—H11	119.9	C34—C39—H39	120.0
C13—C12—C11	120.3 (4)	C38—C39—H39	120.0
C13—C12—H12	119.9	C41—C40—C45	119.0 (4)
C11—C12—H12	119.9	C41—C40—P2	121.7 (3)
C14—C13—C12	120.1 (4)	C45—C40—P2	118.7 (3)
C14—C13—H13	120.0	C40—C41—C42	119.8 (5)
C12—C13—H13	120.0	C40—C41—H41	120.1
C13—C14—C15	119.7 (4)	C42—C41—H41	120.1
C13—C14—H14	120.1	C43—C42—C41	120.9 (5)
C15—C14—H14	120.1	C43—C42—H42	119.5
C10—C15—C14	121.2 (4)	C41—C42—H42	119.5
C10—C15—H15	119.4	C42—C43—C44	120.0 (5)
C14—C15—H15	119.4	C42—C43—H43	120.0
C17—C16—C21	119.1 (3)	C44—C43—H43	120.0
C17—C16—P1	123.5 (3)	C43—C44—C45	120.4 (5)
C21—C16—P1	117.4 (3)	C43—C44—H44	119.8
C18—C17—C16	119.8 (4)	C45—C44—H44	119.8
C18—C17—H17	120.1	C44—C45—C40	119.8 (5)
C16—C17—H17	120.1	C44—C45—H45	120.1
C19—C18—C17	120.9 (4)	C40—C45—H45	120.1
C19—C18—H18	119.6	C3—O3—C4	120.2 (3)

Hydrogen-bond geometry (Å, º) top

Cg1, Cg2, Cg3 and Cg7 are the centroids of the C4–C9, C10–C15, C16–C21 and C40–C45 rings, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
C23—H23···O3	0.95	2.31	3.208 (5)	157
C24—H24···O1ⁱ	0.95	2.58	3.199 (5)	123
C39—H39···Cl1	0.95	2.80	3.573 (4)	139
C39—H39···S1	0.95	2.87	3.361 (4)	114
C9—H9···Cg3	0.95	2.97	3.896 (5)	165
C14—H14···Cg7ⁱⁱ	0.95	2.83	3.663 (5)	147
C20—H20···Cg1ⁱⁱⁱ	0.95	2.97	3.802 (4)	147
C27—H27···Cg2	0.95	2.84	3.636 (5)	141

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x, y+1, z; (iii) −x+1, −y+2, −z+2.

Experimental details

Crystal data
Chemical formula	[Mo(C₇H₅OS)Cl(C₁₈H₁₅P)₂(CO)₂]
M_r	849.12
Crystal system, space group	Triclinic, P1
Temperature (K)	150
a, b, c (Å)	10.5685 (10), 12.5224 (11), 16.3983 (14)
α, β, γ (°)	82.088 (2), 77.476 (2), 67.212 (2)
V (Å³)	1949.7 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.58
Crystal size (mm)	0.16 × 0.15 × 0.10

Data collection
Diffractometer	Bruker SMART APEX CCD area-detector
Absorption correction	Multi-scan (SADABS; Bruker, 2007)
T_min, T_max	0.913, 0.944
No. of measured, independent and observed [I > 2σ(I)] reflections	25423, 8942, 6714
R_int	0.075
(sin θ/λ)_max (Å⁻¹)	0.650

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.053, 0.128, 1.00
No. of reflections	8942
No. of parameters	478
No. of restraints	3
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.02, −0.81

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), XP in SHELXTL (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

Cg1, Cg2, Cg3 and Cg7 are the centroids of the C4–C9, C10–C15, C16–C21 and C40–C45 rings, respectively.

D—H···A	D—H	H···A	D···A	D—H···A
C23—H23···O3	0.95	2.31	3.208 (5)	157
C24—H24···O1ⁱ	0.95	2.58	3.199 (5)	123
C39—H39···Cl1	0.95	2.80	3.573 (4)	139
C39—H39···S1	0.95	2.87	3.361 (4)	114
C9—H9···Cg3	0.95	2.97	3.896 (5)	165
C14—H14···Cg7ⁱⁱ	0.95	2.83	3.663 (5)	147
C20—H20···Cg1ⁱⁱⁱ	0.95	2.97	3.802 (4)	147
C27—H27···Cg2	0.95	2.84	3.636 (5)	141

Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x, y+1, z; (iii) −x+1, −y+2, −z+2.

Acknowledgements

We thank the National Science Council of the Republic of China for financial support (NSC98–2113-M-241–011-MY2).

References

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Volume 67| Part 1| January 2011| Pages m117-m118

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